oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate

C32H40N6O5 — CID 71043133

About oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate

oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate (PubChem CID 71043133) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate.

Molecular Properties

• Compound Name: oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
• PubChem CID: 71043133
• Molecular Formula: C32H40N6O5
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.31
• IUPAC Name: oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
• SMILES: Cc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cccc1-c1cccc(C(=O)OCC2CCCO2)c1
• InChI: InChI=1S/C32H40N6O5/c1-21-26(7-3-9-28(21)24-5-2-6-25(15-24)31(39)43-20-27-8-4-14-42-27)18-35-32-36-19-29(38(40)41)30(37-32)34-17-23-12-10-22(16-33)11-13-23/h2-3,5-7,9,15,19,22-23,27H,4,8,10-14,16-18,20,33H2,1H3,(H2,34,35,36,37)
• InChIKey: PHSGTGFTBGPYIJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 154.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?

The IUPAC name of oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate (CID 71043133) is oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate.

What is the SMILES notation for oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?

The canonical SMILES for oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate is Cc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cccc1-c1cccc(C(=O)OCC2CCCO2)c1.

What is the InChIKey of oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?

The InChIKey is PHSGTGFTBGPYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-21-26(7-3-9-28(21)24-5-2-6-25(15-24)31(39)43-20-27-8-4-14-42-27)18-35-32-36-19-29(38(40)41)30(37-32)34-17-23-12-10-22(16-33)11-13-23/h2-3,5-7,9,15,19,22-23,27H,4,8,10-14,16-18,20,33H2,1H3,(H2,34,35,36,37).

What are the key properties of oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?

oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate has a molecular weight of 588.71 g/mol, XLogP of 5.49, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate is sourced from PubChem (CID 71043133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).